GENERAL INFO

Title: 000177875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -688.225587045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2033 0.0017 0.0003 2.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8959 -79.5251 -85.7114 -0.0083 -0.0085 -8.8989

JOB |

Energies

Energy Value Units
SCF Done: -688.225565117 Eh
Zero-point correction 0.198205 Eh
Thermal correction to Energy 0.214042 Eh
Thermal correction to Enthalpy 0.214987 Eh
Thermal correction to Gibbs Free Energy 0.150828 Eh
Sum of electronic and zero-point Energies -688.027361 Eh
Sum of electronic and thermal Energies -688.011523 Eh
Sum of electronic and thermal Enthalpies -688.010579 Eh
Sum of electronic and thermal Free Energies -688.074737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.2034 -0.0002 2.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0451 -71.2784 -87.1905 -0.0009 8.2366 0.0009

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